2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate

C11H8F2N5O3S- — CID 3339376

IUPAC2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate
SMILESO=C([O-])Cn1nnnc1SCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C11H9F2N5O3S/c12-6-1-2-8(7(13)3-6)14-9(19)5-22-11-15-16-17-18(11)4-10(20)21/h1-3H,4-5H2,(H,14,19)(H,20,21)/p-1
InChIKeyWPQBLDRWWJADGN-UHFFFAOYSA-M
MW328.28 g/mol
LogP-0.57
Rot. Bonds6

About 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate

2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate (PubChem CID 3339376) has the molecular formula C11H8F2N5O3S- and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate
PubChem CID3339376
Molecular FormulaC11H8F2N5O3S-
Molecular Weight328.28 g/mol
Exact Mass328.03
IUPAC Name2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate
SMILESO=C([O-])Cn1nnnc1SCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C11H9F2N5O3S/c12-6-1-2-8(7(13)3-6)14-9(19)5-22-11-15-16-17-18(11)4-10(20)21/h1-3H,4-5H2,(H,14,19)(H,20,21)/p-1
InChIKeyWPQBLDRWWJADGN-UHFFFAOYSA-M
XLogP-0.57
TPSA112.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-difluorophenyl)-2-[(5-ethyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267611
2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylbutylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4215969
N-(2-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2714902
N-(2,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2389324
N-(2,4-difluorophenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3917964
N-(2,5-difluorophenyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11552839
N-(4-fluoro-2-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5001516
N-(2,4-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612821
N-(4-bromo-2-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 2610371
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7651843
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2732308
N-(2,4-dichlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9150641

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate?
The IUPAC name of 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate (CID 3339376) is 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate.
What is the SMILES notation for 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate?
The canonical SMILES for 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate is O=C([O-])Cn1nnnc1SCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate?
The InChIKey is WPQBLDRWWJADGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9F2N5O3S/c12-6-1-2-8(7(13)3-6)14-9(19)5-22-11-15-16-17-18(11)4-10(20)21/h1-3H,4-5H2,(H,14,19)(H,20,21)/p-1.
What are the key properties of 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate?
2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate has a molecular weight of 328.28 g/mol, XLogP of -0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetate is sourced from PubChem (CID 3339376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).